Molecule Details

MAR-TRE-14ce9fd6-93 View Submission
COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1
Molecular Properties
SMILES:
COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1
MW: 324.13
Fraction sp3: 0.37
HBA: 4
HBD: 0
Rotatable Bonds: 4
TPSA: 45.91
cLogP: 4.52
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9292157148
MolPort: MolPort-000-836-776

COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.845

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N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2

MAR-TRE-14ce9fd6-42
0.633

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N#Cc1cc2c(nc1SCc1ccncc1)CCCCC2

MAR-TRE-14ce9fd6-12
0.603

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COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-11
0.500

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N#Cc1cc2c(nc1SCC(N)=O)CCCCC2

MAR-TRE-14ce9fd6-22
0.500

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CCOC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-15
0.494

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CC(C)OC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-56
0.494

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N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.488

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CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-14ce9fd6-91
0.486

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CCCCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-81
0.457

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CC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-25
0.457

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C#CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-96
0.456

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C=CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-79
0.450

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N#Cc1cc2c(nc1SCC(=O)O)CCCC2

MAR-TRE-14ce9fd6-19
0.444

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N#Cc1cc2c(nc1SCC(N)=O)CCCC2

MAR-TRE-14ce9fd6-20
0.439

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CCOC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-17
0.437

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CCS(=O)(=O)CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-11
0.435

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CC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)O

MAR-TRE-14ce9fd6-5
0.434

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Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)no1

MAR-TRE-1c920f6f-1
0.432

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCCC2

MAR-TRE-14ce9fd6-6
0.423

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N#Cc1cc2c(nc1SCCC1OCCO1)CCCC2

MAR-TRE-14ce9fd6-14
0.420

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N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CCCCC2

MAR-TRE-1c920f6f-58
0.412

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C=C(C)CSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-76
0.410

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CCCCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-80
0.410

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C#CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-92
0.407

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.404

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C=CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-75
0.402

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COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2

MAR-TRE-0fda4e82-13
0.400

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N#Cc1cc2c(nc1SCC(N)=O)CCC2

MAR-TRE-1c920f6f-38
0.393

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CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.389

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCC2

MAR-TRE-14ce9fd6-7
0.374

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CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1

MAR-TRE-0fda4e82-36
0.370

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N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2

MAR-TRE-14ce9fd6-46
0.356

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCC2

MAR-TRE-1c920f6f-19
0.347

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CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1

MAR-TRE-0fda4e82-68
0.333

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COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
0.303

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COc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1

MAR-TRE-14ce9fd6-28
0.303

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COc1cccc(CSc2nc(CC(=O)Nc3cccnc3)cc(=O)[nH]2)c1

MAR-TRE-74c6519b-19
0.286

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COC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2

MAR-TRE-1c920f6f-13
0.278

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COc1cccc(CC(NC(=O)c2cncnc2)C2CC2)c1

MAR-TRE-9d18ae8c-86
0.277

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COc1cccc(CSc2nc(C)c(CC(=O)Nc3cccnc3)c(=O)[nH]2)c1

MAR-TRE-3e4e6814-8
0.272

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N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.265

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CN1CCc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2C1

MAR-TRE-6c5ef77a-27
0.265

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CCOC(=O)COc1nc2c(cc1C#N)CCC2

MAR-TRE-1c920f6f-68
0.260

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CC(=O)c1cc(CSc2nc(-c3cccs3)ccc2C#N)cs1

MAR-TRE-14ce9fd6-83
0.260

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COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.257

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Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.256

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Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1

MAR-TRE-14ce9fd6-23
0.255

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COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)o2)cc1

MAR-TRE-14ce9fd6-9
0.255

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COc1cccc(CC2(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-4f781e27-35
0.253

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COc1cccc(CC(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-4f781e27-56
0.253

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COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.250

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COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

MAT-POS-ea426761-10
0.248

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COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

LON-WEI-5e7d1b3e-68
0.248

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COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

LON-WEI-4d77710c-68
0.248

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N#Cc1cc2c(nc1SCC(N)=O)CCCC2=O

MAR-TRE-1c920f6f-16
0.247

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COc1ccc(NC(=O)CSc2nc(C)c(C)cc2C#N)cc1

MAR-TRE-a3327163-82
0.245

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Cc1nc(SCc2ccc(C#N)cc2)nc2c1CCCC2

MAR-TRE-14ce9fd6-35
0.245

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Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-50
0.245

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COc1cccc(-c2nc(CC#N)n[nH]2)c1

MAR-TRE-0fda4e82-65
0.245

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CSc1nc2c(cc1C#N)C(=O)CCC2

MAR-TRE-1c920f6f-85
0.244

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COc1cccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1

MAR-TRE-0fda4e82-59
0.243

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COc1ccc(NC(=O)CSc2ncc3c(c2C#N)CCC3)cc1

MAR-TRE-a3327163-71
0.241

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Cc1cc(C)c(C#N)c(SCc2ccc(Cl)nc2)n1

MAR-TRE-14ce9fd6-57
0.240

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Cc1cc(O)nc(SCc2cccc(C#N)c2)n1

MAR-TRE-1c920f6f-31
0.240

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COc1cccc(CC(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-9d18ae8c-19
0.238

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COc1cccc(CC(NC(=O)c2cncnc2)c2ccccc2)c1

MAR-TRE-9d18ae8c-24
0.238

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COC(=O)C(Cc1cccc(OC)c1)NC(=O)c1cncnc1

MAR-TRE-8190bb11-70
0.235

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COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.235

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COc1cccc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)c1

LUI-IND-2c46affe-3
0.233

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COc1cccc(CC(C)(C)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-58
0.232

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.232

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COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-94
0.232

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COc1cccc(-c2nc3c(c(SCC(N)=O)n2)COC(C)(C)C3)c1

MAR-TRE-f5c2d31c-82
0.232

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COc1cccc(CO[C@@H](C)C(=O)N2CC(=O)Nc3cccnc32)c1

MAR-TRE-4b834d9a-17
0.230

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COc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-37
0.230

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COc1cccc(CC(=O)Oc2csc(CCl)n2)c1

MAR-TRE-36bf7dba-54
0.230

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COCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N

MAR-TRE-0fda4e82-23
0.230

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COc1cccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)c1

MAR-TRE-b77b7921-47
0.230

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CCc1nc(SCc2cccc(C(=O)OC)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-10
0.229

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.229

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CCc1nc(SCC(=O)OCc2ccccc2)c(C#N)cc1C

MAR-TRE-1c920f6f-96
0.229

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COc1cccc(CCn2ccn(CCc3cccc(OC)c3)c2=[Au+]Cl)c1

MAR-TRE-d3c2bf0e-54
0.228

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Cn1c(SCc2cccc(C#N)c2)nc2sc3c(c2c1=O)CCC3

MAR-TRE-14ce9fd6-10
0.228

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COc1cccc(CC(Nc2cnccc2C)C(F)(F)F)c1

ALP-POS-95b75b4d-15
0.225

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COc1cccc(C(CNC(=O)c2cncnc2)N2CCCC2)c1

MAR-TRE-a9136c7b-5
0.224

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N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1

MAR-TRE-14ce9fd6-21
0.222

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N#Cc1cccc(CSc2nc3ccccc3o2)c1

MAR-TRE-14ce9fd6-31
0.222

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COc1cccc(Cc2c[nH]c3ncccc23)c1

MAR-UCB-195bc32d-10
0.222

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COc1cccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)c1

MAR-TRE-04c86cea-20
0.221

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1

MAR-TRE-1c920f6f-90
0.221

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Cc1sc2nc(SCc3cccc(C#N)c3)n(C)c(=O)c2c1C

MAR-TRE-14ce9fd6-16
0.220

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N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1

MAR-TRE-14ce9fd6-33
0.220

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CC1(C)CC(=O)c2cc(C#N)c(SCC(N)=O)nc2C1

MAR-TRE-14ce9fd6-15
0.218

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COc1cccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1

KOV-VNK-5e1a909f-4
0.217

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CC(=O)c1cc(C#N)c(SCc2ccccn2)nc1C

MAR-TRE-0fda4e82-12
0.216

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COc1cccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c1

MAR-TRE-3159af1a-82
0.216

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COc1cccc(CC2CN(C(=O)Cc3c(C)nc(N)nc3C)CCO2)c1

MAR-TRE-dab8f6ea-9
0.216

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COc1cccc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-8
0.214

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COc1cccc(C(=O)c2nc(O)oc2CCl)c1

MAR-TRE-8a25d817-18
0.214

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 15:42:23 +0000